methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

C28H32N8O6 — CID 121298303

IUPACmethyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cn2C)cn1C
InChIInChI=1S/C28H32N8O6/c1-16-11-18-19(29-13-17-7-5-9-36(17)27(18)39)12-20(16)42-10-6-8-23(37)30-21-14-34(2)24(31-21)26(38)33-22-15-35(3)25(32-22)28(40)41-4/h11-15,17H,5-10H2,1-4H3,(H,30,37)(H,33,38)/t17-/m0/s1
InChIKeyKKDHAQHWWKWISO-KRWDZBQOSA-N
MW576.61 g/mol
LogP2.62
Rot. Bonds9

About methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate

methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (PubChem CID 121298303) has the molecular formula C28H32N8O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
PubChem CID121298303
Molecular FormulaC28H32N8O6
Molecular Weight576.61 g/mol
Exact Mass576.24
IUPAC Namemethyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(NC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cn2C)cn1C
InChIInChI=1S/C28H32N8O6/c1-16-11-18-19(29-13-17-7-5-9-36(17)27(18)39)12-20(16)42-10-6-8-23(37)30-21-14-34(2)24(31-21)26(38)33-22-15-35(3)25(32-22)28(40)41-4/h11-15,17H,5-10H2,1-4H3,(H,30,37)(H,33,38)/t17-/m0/s1
InChIKeyKKDHAQHWWKWISO-KRWDZBQOSA-N
XLogP2.62
TPSA162.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate with MolForge

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Related Compounds

ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate
CID 143434528
methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 126639937
4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide
CID 158240406
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
N-[4-(5-acetyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 163557631
4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-[4-(1,5-dimethylpyrrol-3-yl)phenyl]benzamide
CID 159644366
4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylpyrrole-2-carboxamide
CID 118055473
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
CID 167581818
methyl 4-[[5-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 154659619
N-(2-ethenyl-1-methylimidazol-4-yl)-4-[(8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxy]butanamide
CID 170025466
ethyl 2-[[4-[[2-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1,3-thiazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 71817540

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate (CID 121298303) is methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is COC(=O)c1nc(NC(=O)c2nc(NC(=O)CCCOc3cc4c(cc3C)C(=O)N3CCC[C@H]3C=N4)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
The InChIKey is KKDHAQHWWKWISO-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32N8O6/c1-16-11-18-19(29-13-17-7-5-9-36(17)27(18)39)12-20(16)42-10-6-8-23(37)30-21-14-34(2)24(31-21)26(38)33-22-15-35(3)25(32-22)28(40)41-4/h11-15,17H,5-10H2,1-4H3,(H,30,37)(H,33,38)/t17-/m0/s1.
What are the key properties of methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate?
methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate has a molecular weight of 576.61 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 121298303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).